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    Abstract
2013 (Vol. 5, Issue: 06)
Article Information:

A DFT Computation for Comparison of NQR of O2, N2 and CO over the Surface of Single-Walled Carbon Nanotubes

A.S. Ghasemi
Corresponding Author:  A.S. Ghasemi 

Key words:  DFT, electric field gradient, Gaussian 98, NQR, N2-CNT, O2-CNTs, CO-CNTs, SWCNTs
Vol. 5 , (06): 1892-1898
Submitted Accepted Published
May 16, 2012 July 23, 2012 February 21, 2013
Abstract:

In this study we assumed Single-Walled Carbon Nano Tubes (SWCNTs) as ideal candidates for various applications of gas sensors due to their amazing physical adsorption properties. The adsorption behavior of selected nitrogen, oxygen and CO molecules on the surface of the Single-Walled Carbon Nano Tubes (SWCNTs) was studied by the Density Functional Theory (DFT) (B3LYP/6-311G*) using the Gaussian 98 software. We studied the Nuclear Quadrupole Resonance (NQR) of the armchair (4, 4) SWCNTs with the optimal diameter of 5.6 and the length of 9.8 . For the first time, DFT calculations were performed to calculate oxygen and nitrogen the interaction of quadrupole moment with Electric Field Gradient (EFG) in NQR in the representative considered model of the (N2-CNTs), (O2-CNTs) and (CO-CNTs). The evaluated NQR parameters reveal that the EFG tensors of Oxygen-17, Nitrogen-14 and Carbon-13 are influenced and show particular trends from gas molecules in the SWCNTs due to the contribution of N-N, O-O and C-O gas molecules of SWCNTs.
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  Cite this Reference:
A.S. Ghasemi, 2013. A DFT Computation for Comparison of NQR of O2, N2 and CO over the Surface of Single-Walled Carbon Nanotubes .  Research Journal of Applied Sciences, Engineering and Technology, 5(06): 1892-1898.
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ISSN (Online):  2040-7467
ISSN (Print):   2040-7459
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